N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide

C34H28ClFN6O2S — CID 10211530

IUPACN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1
InChIInChI=1S/C34H28ClFN6O2S/c35-32-13-12-31(45-32)34(44)40-16-14-39(15-17-40)28-8-10-29(11-9-28)42(33(43)26-2-1-3-27(36)18-26)22-30-20-38-23-41(30)21-25-6-4-24(19-37)5-7-25/h1-13,18,20,23H,14-17,21-22H2
InChIKeyDGFMNLMTMAKKLC-UHFFFAOYSA-N
MW639.16 g/mol
LogP6.47
Rot. Bonds8

About N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide (PubChem CID 10211530) has the molecular formula C34H28ClFN6O2S and a molecular weight of 639.16 g/mol. Its IUPAC name is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide
PubChem CID10211530
Molecular FormulaC34H28ClFN6O2S
Molecular Weight639.16 g/mol
Exact Mass638.17
IUPAC NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1
InChIInChI=1S/C34H28ClFN6O2S/c35-32-13-12-31(45-32)34(44)40-16-14-39(15-17-40)28-8-10-29(11-9-28)42(33(43)26-2-1-3-27(36)18-26)22-30-20-38-23-41(30)21-25-6-4-24(19-37)5-7-25/h1-13,18,20,23H,14-17,21-22H2
InChIKeyDGFMNLMTMAKKLC-UHFFFAOYSA-N
XLogP6.47
TPSA85.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.16
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide (CID 10211530) is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide?
The InChIKey is DGFMNLMTMAKKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClFN6O2S/c35-32-13-12-31(45-32)34(44)40-16-14-39(15-17-40)28-8-10-29(11-9-28)42(33(43)26-2-1-3-27(36)18-26)22-30-20-38-23-41(30)21-25-6-4-24(19-37)5-7-25/h1-13,18,20,23H,14-17,21-22H2.
What are the key properties of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide?
N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide has a molecular weight of 639.16 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 10211530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).